#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:17:50 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/02/7230271.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7230271
loop_
_publ_author_name
'Hu, Bo-Wen'
'Ferlay, Sylvie'
'Gruber-Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Structural phase diagrams and isomerism inflexible honeycomb-like 2D
 hydrogen bonded solid solutions
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1853
_journal_paper_doi               10.1039/C8CE00023A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety
'C14 H20 N4 O, 0.5(C14 H20 N4), C6 Fe N6, 4(H2 O)'
_chemical_formula_sum            'C27 H38 Fe N12 O5'
_chemical_formula_weight         666.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-05-15 deposited with the CCDC.
2018-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.818(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0846(5)
_cell_length_b                   35.531(2)
_cell_length_c                   12.6872(8)
_cell_measurement_reflns_used    16000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.54
_cell_volume                     3182.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16842
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.293
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5524
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0424P)²+6.2679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4699
_reflns_number_total             5524
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00023a1.cif
_cod_data_source_block           e3313
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230268--7230272.cif.
;
_cod_database_code               7230271
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.974
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.5051(5) 0.41742(8) 0.0367(2) 0.0513(7) Uani 1 1 d D . . A 4
O3W O 1.0270(5) 0.40454(10) 0.2456(3) 0.0684(9) Uani 1 1 d D . . B 4
H3C H 0.982(6) 0.4254(10) 0.214(4) 0.097 Uiso 1 1 d D U . C 4
Fe1 Fe 0.22731(5) 0.63538(2) 0.34103(3) 0.01229(12) Uani 1 1 d . . . D 4
C1 C 0.3859(4) 0.67514(7) 0.4057(2) 0.0150(6) Uani 1 1 d . . . D 4
N1 N 0.4659(3) 0.70087(7) 0.4419(2) 0.0209(5) Uani 1 1 d . . . D 4
C2 C 0.3892(4) 0.59637(7) 0.4069(2) 0.0167(6) Uani 1 1 d . . . D 4
N2 N 0.4783(4) 0.57347(7) 0.4514(2) 0.0251(6) Uani 1 1 d . . . D 4
C3 C 0.0767(4) 0.67736(7) 0.2824(2) 0.0148(6) Uani 1 1 d . . . D 4
N3 N 0.0024(3) 0.70461(7) 0.25135(19) 0.0203(5) Uani 1 1 d . . . D 4
C4 C 0.0926(4) 0.63334(7) 0.4682(2) 0.0176(6) Uani 1 1 d . . . D 4
N4 N 0.0196(4) 0.63047(7) 0.5455(2) 0.0264(6) Uani 1 1 d . . . D 4
C5 C 0.3661(4) 0.63428(7) 0.2152(2) 0.0164(6) Uani 1 1 d . . . D 4
N5 N 0.4446(4) 0.63238(7) 0.1397(2) 0.0266(6) Uani 1 1 d . . . D 4
C6 C 0.0565(4) 0.59794(8) 0.2735(2) 0.0192(6) Uani 1 1 d . . . D 4
N6 N -0.0420(4) 0.57601(7) 0.2317(2) 0.0293(6) Uani 1 1 d . . . D 4
C7 C 0.6834(4) 0.70020(7) 0.6578(2) 0.0149(6) Uani 1 1 d . . . E 4
N7 N 0.6938(3) 0.66396(6) 0.64060(19) 0.0180(5) Uani 1 1 d . . . E 4
H7 H 0.7948 0.6550 0.6133 0.022 Uiso 1 1 calc R U . E 4
C8 C 0.5441(4) 0.63759(8) 0.6649(3) 0.0251(7) Uani 1 1 d . . . E 4
H8A H 0.6013 0.6132 0.6883 0.030 Uiso 1 1 calc R U . E 4
H8B H 0.4582 0.6330 0.6006 0.030 Uiso 1 1 calc R U . E 4
C9 C 0.4335(5) 0.65351(9) 0.7507(3) 0.0327(8) Uani 1 1 d . . . E 4
H9 H 0.3171 0.6379 0.7551 0.039 Uiso 1 1 calc R U . E 4
O1 O 0.5286(7) 0.65381(14) 0.8448(3) 0.0339(11) Uani 0.5 1 d . . P E 4
H1 H 0.5311 0.6320 0.8703 0.051 Uiso 1 1 calc R U . E 4
C10 C 0.3736(5) 0.69324(9) 0.7247(3) 0.0335(8) Uani 1 1 d . . . E 4
H10A H 0.2783 0.6933 0.6630 0.040 Uiso 1 1 calc R U . E 4
H10B H 0.3152 0.7045 0.7855 0.040 Uiso 1 1 calc R U . E 4
N8 N 0.5385(3) 0.71541(7) 0.70072(19) 0.0211(5) Uani 1 1 d . . . E 4
H8 H 0.5411 0.7396 0.7154 0.025 Uiso 1 1 calc R U . E 4
C11 C 0.8386(4) 0.72499(7) 0.6274(2) 0.0149(6) Uani 1 1 d . . . E 4
C12 C 0.9141(4) 0.75229(7) 0.6973(2) 0.0153(6) Uani 1 1 d . . . E 4
H12 H 0.8670 0.7550 0.7648 0.018 Uiso 1 1 calc R U . E 4
C13 C 1.0583(4) 0.77549(7) 0.6683(2) 0.0157(6) Uani 1 1 d . . . E 4
H13 H 1.1104 0.7942 0.7158 0.019 Uiso 1 1 calc R U . E 4
C14 C 1.1261(4) 0.77127(7) 0.5692(2) 0.0149(6) Uani 1 1 d . . . E 4
C15 C 1.0504(4) 0.74398(7) 0.4993(2) 0.0158(6) Uani 1 1 d . . . E 4
H15 H 1.0977 0.7412 0.4318 0.019 Uiso 1 1 calc R U . E 4
C16 C 0.9059(4) 0.72090(7) 0.5282(2) 0.0150(6) Uani 1 1 d . . . E 4
H16 H 0.8531 0.7024 0.4804 0.018 Uiso 1 1 calc R U . E 4
C17 C 1.2838(4) 0.79528(7) 0.5382(2) 0.0158(6) Uani 1 1 d . . . E 4
N9 N 1.4287(3) 0.77889(7) 0.4992(2) 0.0217(5) Uani 1 1 d . . . E 4
H9A H 1.4247 0.7545 0.4871 0.026 Uiso 1 1 calc R U . E 4
C18 C 1.5971(4) 0.80016(9) 0.4752(3) 0.0304(8) Uani 1 1 d . . . E 4
H18A H 1.6593 0.7875 0.4177 0.036 Uiso 1 1 calc R U . E 4
H18B H 1.6886 0.8012 0.5385 0.036 Uiso 1 1 calc R U . E 4
C19 C 1.5392(5) 0.83926(9) 0.4418(3) 0.0316(8) Uani 1 1 d . . . E 4
H19 H 1.6552 0.8547 0.4337 0.038 Uiso 1 1 calc R U . E 4
O2 O 1.4405(6) 0.83578(12) 0.3472(3) 0.0268(10) Uani 0.5 1 d . . P E 4
H2 H 1.4320 0.8569 0.3173 0.040 Uiso 1 1 calc R U . E 4
C20 C 1.4258(4) 0.85723(8) 0.5229(3) 0.0232(7) Uani 1 1 d . . . E 4
H20A H 1.5098 0.8632 0.5870 0.028 Uiso 1 1 calc R U . E 4
H20B H 1.3697 0.8810 0.4944 0.028 Uiso 1 1 calc R U . E 4
N10 N 1.2751(3) 0.83189(6) 0.55064(18) 0.0178(5) Uani 1 1 d . . . E 4
H10 H 1.1746 0.8416 0.5767 0.021 Uiso 1 1 calc R U . E 4
C21 C 0.6640(4) 0.49999(8) 0.3562(2) 0.0216(6) Uani 1 1 d . . . F 4
N11 N 0.5306(4) 0.47513(9) 0.3693(2) 0.0385(8) Uani 1 1 d . . . F 4
H11A H 0.5440 0.4599 0.4240 0.046 Uiso 1 1 calc R U . F 4
C22 C 0.3599(6) 0.47190(15) 0.2958(4) 0.0677(16) Uani 1 1 d . . . F 4
C23 C 0.3100(7) 0.50707(14) 0.2506(5) 0.0332(11) Uani 0.7 1 d . . P F 4
H23A H 0.2578 0.5231 0.3051 0.040 Uiso 0.7 1 calc R U P F 4
H23B H 0.2084 0.5032 0.1931 0.040 Uiso 0.7 1 calc R U P F 4
C23A C 0.3704(14) 0.4938(3) 0.2036(8) 0.018(2) Uani 0.3 1 d . . P F 4
H23C H 0.2387 0.5000 0.1769 0.021 Uiso 0.3 1 calc R U P F 4
H23D H 0.4219 0.4773 0.1500 0.021 Uiso 0.3 1 calc R U P F 4
C24 C 0.4766(5) 0.52838(9) 0.2050(3) 0.0299(7) Uani 1 1 d . . . F 4
N12 N 0.6486(3) 0.52414(7) 0.27796(19) 0.0215(5) Uani 1 1 d . . . F 4
H12A H 0.7463 0.5387 0.2684 0.026 Uiso 1 1 calc R U . F 4
C25 C 0.8362(4) 0.50022(8) 0.4306(2) 0.0201(6) Uani 1 1 d . . . F 4
C26 C 0.9191(4) 0.46625(8) 0.4643(2) 0.0209(6) Uani 1 1 d . . . F 4
H26 H 0.8637 0.4431 0.4401 0.025 Uiso 1 1 calc R U . F 4
C27 C 0.9176(4) 0.53396(8) 0.4668(2) 0.0210(6) Uani 1 1 d . . . F 4
H27 H 0.8614 0.5572 0.4443 0.025 Uiso 1 1 calc R U . F 4
H1C H 0.518(7) 0.4019(11) -0.011(3) 0.082 Uiso 1 1 d D U . G 4
H1D H 0.554(5) 0.4363(8) 0.059(4) 0.082 Uiso 1 1 d D U . H 4
O2W O 0.8361(4) 0.54076(9) 0.0344(2) 0.0570(8) Uani 1 1 d D . . I 4
H2C H 0.930(5) 0.5286(12) 0.011(3) 0.071 Uiso 1 1 d D U . J 4
H2D H 0.853(6) 0.5528(12) 0.094(2) 0.071 Uiso 1 1 d D U . K 4
H3D H 0.983(7) 0.3973(14) 0.306(3) 0.097 Uiso 1 1 d D U . L 4
O4W O 0.8454(5) 0.45931(10) 0.0941(3) 0.0740(10) Uani 1 1 d D . . M 4
H4C H 0.778(4) 0.4475(12) 0.139(3) 0.086 Uiso 1 1 d D U . N 4
H4D H 0.807(7) 0.4767(12) 0.052(4) 0.086 Uiso 1 1 d D U . O 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
H1C O1W H1D 139(4) . .
H3C O3W H3D 119(3) . .
C1 Fe1 C4 89.05(11) . .
C1 Fe1 C3 83.28(11) . .
C4 Fe1 C3 93.09(11) . .
C1 Fe1 C5 92.71(11) . .
C4 Fe1 C5 176.58(11) . .
C3 Fe1 C5 90.02(11) . .
C1 Fe1 C2 92.14(11) . .
C4 Fe1 C2 85.99(11) . .
C3 Fe1 C2 175.35(11) . .
C5 Fe1 C2 91.02(11) . .
C1 Fe1 C6 176.39(12) . .
C4 Fe1 C6 90.55(12) . .
C3 Fe1 C6 93.16(12) . .
C5 Fe1 C6 87.88(11) . .
C2 Fe1 C6 91.41(12) . .
N1 C1 Fe1 173.7(2) . .
N2 C2 Fe1 175.6(2) . .
N3 C3 Fe1 173.1(2) . .
N4 C4 Fe1 176.1(3) . .
N5 C5 Fe1 177.4(2) . .
N6 C6 Fe1 178.5(3) . .
N7 C7 N8 122.0(2) . .
N7 C7 C11 119.1(2) . .
N8 C7 C11 118.9(2) . .
C7 N7 C8 122.8(2) . .
C7 N7 H7 118.6 . .
C8 N7 H7 118.6 . .
N7 C8 C9 110.0(2) . .
N7 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
N7 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
O1 C9 C10 107.7(3) . .
O1 C9 C8 113.6(4) . .
C10 C9 C8 110.5(3) . .
O1 C9 H9 108.3 . .
C10 C9 H9 108.3 . .
C8 C9 H9 108.3 . .
C9 O1 H1 109.5 . .
N8 C10 C9 109.6(3) . .
N8 C10 H10A 109.7 . .
C9 C10 H10A 109.7 . .
N8 C10 H10B 109.7 . .
C9 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
C7 N8 C10 121.9(2) . .
C7 N8 H8 119.0 . .
C10 N8 H8 119.0 . .
C16 C11 C12 120.5(2) . .
C16 C11 C7 119.4(2) . .
C12 C11 C7 120.1(2) . .
C13 C12 C11 119.9(2) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 119.6(3) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C15 C14 C13 120.5(2) . .
C15 C14 C17 119.3(2) . .
C13 C14 C17 120.2(2) . .
C14 C15 C16 119.9(3) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C11 C16 C15 119.7(2) . .
C11 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
N9 C17 N10 122.1(2) . .
N9 C17 C14 118.3(2) . .
N10 C17 C14 119.5(2) . .
C17 N9 C18 121.7(2) . .
C17 N9 H9A 119.2 . .
C18 N9 H9A 119.2 . .
N9 C18 C19 109.2(3) . .
N9 C18 H18A 109.8 . .
C19 C18 H18A 109.8 . .
N9 C18 H18B 109.8 . .
C19 C18 H18B 109.8 . .
H18A C18 H18B 108.3 . .
O2 C19 C18 106.1(3) . .
O2 C19 C20 112.5(3) . .
C18 C19 C20 110.5(3) . .
O2 C19 H19 109.2 . .
C18 C19 H19 109.2 . .
C20 C19 H19 109.2 . .
C19 O2 H2 109.5 . .
N10 C20 C19 110.3(2) . .
N10 C20 H20A 109.6 . .
C19 C20 H20A 109.6 . .
N10 C20 H20B 109.6 . .
C19 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
C17 N10 C20 122.6(2) . .
C17 N10 H10 118.7 . .
C20 N10 H10 118.7 . .
N12 C21 N11 121.4(3) . .
N12 C21 C25 119.5(3) . .
N11 C21 C25 119.2(3) . .
C21 N11 C22 122.4(3) . .
C21 N11 H11A 118.8 . .
C22 N11 H11A 118.8 . .
C23 C22 C23A 37.1(4) . .
C23 C22 N11 110.8(4) . .
C23A C22 N11 112.6(5) . .
C22 C23 C24 114.3(4) . .
C22 C23 H23A 108.7 . .
C24 C23 H23A 108.7 . .
C22 C23 H23B 108.7 . .
C24 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
C22 C23A C24 121.6(7) . .
C22 C23A H23C 106.9 . .
C24 C23A H23C 106.9 . .
C22 C23A H23D 106.9 . .
C24 C23A H23D 106.9 . .
H23C C23A H23D 106.7 . .
C23A C24 N12 108.9(4) . .
C23A C24 C23 34.6(4) . .
N12 C24 C23 109.3(3) . .
C21 N12 C24 123.7(3) . .
C21 N12 H12A 118.2 . .
C24 N12 H12A 118.2 . .
C27 C25 C26 119.5(3) . .
C27 C25 C21 120.8(3) . .
C26 C25 C21 119.7(3) . .
C25 C26 C27 120.3(3) . 3_766
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 3_766 .
C25 C27 C26 120.2(3) . 3_766
C25 C27 H27 119.9 . .
C26 C27 H27 119.9 3_766 .
H2C O2W H2D 119(3) . .
H4C O4W H4D 126(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W H1C 0.827(18) .
O1W H1D 0.797(17) .
O3W H3C 0.890(18) .
O3W H3D 0.893(19) .
Fe1 C1 1.944(3) .
Fe1 C4 1.943(3) .
Fe1 C3 1.945(3) .
Fe1 C5 1.945(3) .
Fe1 C2 1.943(3) .
Fe1 C6 1.948(3) .
C1 N1 1.150(4) .
C2 N2 1.149(4) .
C3 N3 1.156(4) .
C4 N4 1.152(4) .
C5 N5 1.149(4) .
C6 N6 1.146(4) .
C7 N7 1.309(3) .
C7 N8 1.318(3) .
C7 C11 1.485(4) .
N7 C8 1.467(3) .
N7 H7 0.8800 .
C8 C9 1.503(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 O1 1.321(6) .
C9 C10 1.502(5) .
C9 H9 1.0000 .
O1 H1 0.8400 .
C10 N8 1.462(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
N8 H8 0.8800 .
C11 C16 1.391(4) .
C11 C12 1.390(4) .
C12 C13 1.386(4) .
C12 H12 0.9500 .
C13 C14 1.392(4) .
C13 H13 0.9500 .
C14 C15 1.391(4) .
C14 C17 1.485(4) .
C15 C16 1.385(4) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 N9 1.313(4) .
C17 N10 1.312(3) .
N9 C18 1.466(4) .
N9 H9A 0.8800 .
C18 C19 1.499(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 O2 1.343(5) .
C19 C20 1.500(4) .
C19 H19 1.0000 .
O2 H2 0.8400 .
C20 N10 1.462(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
N10 H10 0.8800 .
C21 N12 1.310(4) .
C21 N11 1.314(4) .
C21 C25 1.478(4) .
N11 C22 1.468(5) .
N11 H11A 0.8800 .
C22 C23 1.408(7) .
C22 C23A 1.412(10) .
C23 C24 1.554(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23A C24 1.440(10) .
C23A H23C 0.9900 .
C23A H23D 0.9900 .
C24 N12 1.474(4) .
N12 H12A 0.8800 .
C25 C27 1.392(4) .
C25 C26 1.394(4) .
C26 C27 1.390(4) 3_766
C26 H26 0.9500 .
C27 C26 1.390(4) 3_766
C27 H27 0.9500 .
O2W H2C 0.866(18) .
O2W H2D 0.864(18) .
O4W H4C 0.876(18) .
O4W H4D 0.843(18) .
